2-(isocyanatomethyl)phenol

C8H7NO2 — CID 89330095

IUPAC2-(isocyanatomethyl)phenol
SMILESO=C=NCc1ccccc1O
InChIInChI=1S/C8H7NO2/c10-6-9-5-7-3-1-2-4-8(7)11/h1-4,11H,5H2
InChIKeyMSRJBEISNZPFER-UHFFFAOYSA-N
MW149.15 g/mol
LogP1.23
Rot. Bonds2

About 2-(isocyanatomethyl)phenol

2-(isocyanatomethyl)phenol (PubChem CID 89330095) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-(isocyanatomethyl)phenol.

Molecular Properties

Compound Name2-(isocyanatomethyl)phenol
PubChem CID89330095
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Name2-(isocyanatomethyl)phenol
SMILESO=C=NCc1ccccc1O
InChIInChI=1S/C8H7NO2/c10-6-9-5-7-3-1-2-4-8(7)11/h1-4,11H,5H2
InChIKeyMSRJBEISNZPFER-UHFFFAOYSA-N
XLogP1.23
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(isocyanatomethyl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(iminomethylideneamino)methyl]phenol
CID 130035083
1-(isocyanatomethyl)-2-[2-(isocyanatomethyl)phenoxy]benzene
CID 23503935
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
1,2-bis(isocyanatomethyl)benzene;1,2-bis(isocyanatomethyl)-3,4,5,6-tetramethylbenzene
CID 87694803
1,2-bis(isocyanatomethyl)benzene;butan-1-ol
CID 162082726
2-(isocyanatomethyl)-5-methylsulfanylphenol
CID 117285414
4-(dimethylamino)-2-(isocyanatomethyl)phenol
CID 117282936
N-[[2-(isocyanatomethyl)phenyl]methyl]carbamoyl chloride
CID 165116797
2-[2-(isocyanatomethyl)phenyl]-2-methylpropan-1-ol
CID 117114738
2-(isocyanatomethyl)-4-methylsulfonylphenol
CID 117326405
1-(1,1-difluoroethyl)-2-(isocyanatomethyl)benzene
CID 117286606
1-[2-(isocyanatomethyl)phenyl]-1-methylurea
CID 117293248

Frequently Asked Questions

What is the IUPAC name of 2-(isocyanatomethyl)phenol?
The IUPAC name of 2-(isocyanatomethyl)phenol (CID 89330095) is 2-(isocyanatomethyl)phenol.
What is the SMILES notation for 2-(isocyanatomethyl)phenol?
The canonical SMILES for 2-(isocyanatomethyl)phenol is O=C=NCc1ccccc1O.
What is the InChIKey of 2-(isocyanatomethyl)phenol?
The InChIKey is MSRJBEISNZPFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c10-6-9-5-7-3-1-2-4-8(7)11/h1-4,11H,5H2.
What are the key properties of 2-(isocyanatomethyl)phenol?
2-(isocyanatomethyl)phenol has a molecular weight of 149.15 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isocyanatomethyl)phenol is sourced from PubChem (CID 89330095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).